CID 14644071

162551-89-5

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

C1=CC=C(C=C1)COC/C=C/C(=O)O

InChI

InChI=1S/C11H12O3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,12,13)/b7-4+

InChIKey

OHYGHDAKKDAOBO-QPJJXVBHSA-N

Compound name

(E)-4-phenylmethoxybut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 192.07864 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	193.085916	141.3
[M+Na]+	215.067858	147.7
[M-H]-	191.071364	143.2
[M+NH4]+	210.112463	159.8
[M+K]+	231.041798	145.2
[M+H-H2O]+	175.075900	135.3
[M+HCOO]-	237.076841	163.8
[M+CH3COO]-	251.092491	179.2
[M+Na-2H]-	213.053306	146.7
[M]+	192.07809142	142.2
[M]-	192.07918858	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe